FMO DATABASE

FMODB ID: PZ4NP

Calculation Name: 3FMM-A-Xray12

Preferred Name: MAP kinase p38 alpha

Target Type: SINGLE PROTEIN

Ligand Name: 6-(2,4-difluorophenoxy)-n-[(1r)-1-methyl-2-(methylsulfonyl)ethyl]-1h-pyrazolo[3,4-d]pyrimidin-3-amine

ligand 3-letter code: XI2

PDB ID: 3FMM

Chain ID: A

ChEMBL ID: CHEMBL260

UniProt ID: Q16539

Base Structure: X-ray

Registration Date: 2017-08-22

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20160629

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	347
LigandCharge
Software	MIZUHO/ABINIT-MP 4.0(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5755414.549057
FMO2-HF: Nuclear repulsion	5614788.490419
FMO2-HF: Total energy	-140626.058638
FMO2-MP2: Total energy	-141035.263176

3D Structure

Snapshot

Ligand structure

XI2

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-131.135	-100.281	85.595	-39.196	-77.260	0.050

Interactive mode: IFIE and PIEDA for fragment #347(A:361:XI2)

Summations of interaction energy for fragment #347(A:361:XI2)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-131.135	-100.281	85.595	-39.196	-77.26	-0.05

Interaction energy analysis for fragmet #347(A:361:XI2)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.028

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
1	A	6	PRO	1	0.849	0.901	15.299	-0.133	-0.133	0.000	0.000	0.000	0.000
2	A	7	THR	0	0.084	0.061	18.366	0.024	0.024	0.000	0.000	0.000	0.000
3	A	8	PHE	0	0.015	0.013	13.078	-0.034	-0.034	0.000	0.000	0.000	0.000
4	A	9	TYR	0	-0.035	-0.029	14.319	0.008	0.008	0.000	0.000	0.000	0.000
5	A	10	ARG	1	0.944	0.971	16.017	-0.634	-0.634	0.000	0.000	0.000	0.000
6	A	11	GLN	0	0.053	0.025	14.710	-0.120	-0.120	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.982	-0.978	15.816	1.339	1.339	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.006	-0.008	11.040	0.015	0.015	0.000	0.000	0.000	0.000
9	A	14	ASN	0	0.025	0.016	9.479	-0.238	-0.238	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.937	0.955	13.379	-1.634	-1.634	0.000	0.000	0.000	0.000
11	A	16	THR	0	0.002	0.022	12.845	-0.201	-0.201	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.025	-0.005	15.340	0.057	0.057	0.000	0.000	0.000	0.000
13	A	18	TRP	0	-0.046	-0.033	6.437	-0.153	-0.153	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.909	-0.964	13.095	0.535	0.535	0.000	0.000	0.000	0.000
15	A	20	VAL	0	0.010	0.006	9.814	0.011	0.011	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.032	-0.011	11.140	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	22	GLU	-1	-0.866	-0.953	13.603	0.175	0.175	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.777	0.885	12.087	0.402	0.402	0.000	0.000	0.000	0.000
19	A	24	TYR	0	-0.051	-0.039	9.063	-0.149	-0.149	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.022	0.010	12.189	0.195	0.195	0.000	0.000	0.000	0.000
21	A	26	ASN	0	-0.020	-0.022	12.185	0.019	0.019	0.000	0.000	0.000	0.000
22	A	27	LEU	0	0.003	0.011	9.744	0.011	0.011	0.000	0.000	0.000	0.000
23	A	28	SER	0	-0.019	-0.010	7.695	0.134	0.134	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.010	0.003	6.882	0.361	0.361	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.007	0.008	2.634	-3.101	-1.052	1.599	-0.928	-2.720	0.010
26	A	31	GLY	0	0.057	0.005	3.479	-0.095	1.157	0.150	-0.392	-1.009	0.002
27	A	32	SER	0	-0.064	-0.024	3.780	-4.171	-3.794	0.037	-0.130	-0.283	0.002
28	A	33	GLY	0	-0.002	0.001	7.052	-1.249	-1.249	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.026	-0.009	6.098	-0.400	-0.400	0.000	0.000	0.000	0.000
30	A	35	TYR	0	0.008	-0.008	2.498	-14.202	-8.084	8.890	-3.578	-11.430	-0.014
31	A	36	GLY	0	-0.004	0.014	4.767	1.769	1.908	-0.001	-0.015	-0.124	0.000
32	A	37	SER	0	-0.060	-0.040	7.211	0.360	0.360	0.000	0.000	0.000	0.000
33	A	38	VAL	0	0.029	0.008	2.707	-4.998	-1.467	0.901	-1.410	-3.023	0.014
34	A	39	CYS	0	-0.054	-0.005	5.029	-0.518	-0.326	-0.001	-0.011	-0.180	0.000
35	A	40	ALA	0	0.034	0.033	4.253	-0.445	-0.293	-0.001	-0.015	-0.137	0.000
36	A	41	ALA	0	0.009	-0.003	6.191	0.277	0.277	0.000	0.000	0.000	0.000
37	A	42	PHE	0	-0.006	-0.002	9.363	-0.491	-0.491	0.000	0.000	0.000	0.000
38	A	43	ASP	-1	-0.705	-0.810	10.210	-0.380	-0.380	0.000	0.000	0.000	0.000
39	A	44	THR	0	-0.046	-0.043	12.165	-0.091	-0.091	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.879	0.940	14.529	0.184	0.184	0.000	0.000	0.000	0.000
41	A	46	THR	0	0.019	-0.013	12.204	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	47	GLY	0	-0.008	0.009	14.500	-0.053	-0.053	0.000	0.000	0.000	0.000
43	A	48	LEU	0	0.003	0.013	8.976	-0.144	-0.144	0.000	0.000	0.000	0.000
44	A	49	ARG	1	0.949	0.974	7.755	2.372	2.372	0.000	0.000	0.000	0.000
45	A	50	VAL	0	0.010	-0.004	5.404	-0.568	-0.568	0.000	0.000	0.000	0.000
46	A	51	ALA	0	-0.001	-0.005	2.771	-2.070	0.482	2.192	-1.348	-3.397	0.010
47	A	52	VAL	0	-0.006	-0.007	2.701	-6.216	-3.685	0.646	-1.222	-1.955	-0.011
48	A	53	LYS	1	0.866	0.920	2.393	-8.013	-3.966	3.729	-2.397	-5.378	0.020
49	A	54	LYS	1	0.893	0.965	4.055	-3.375	-3.025	0.008	-0.075	-0.282	0.001
50	A	55	LEU	0	-0.010	-0.008	7.288	0.496	0.496	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.027	-0.019	9.619	-0.323	-0.323	0.000	0.000	0.000	0.000
52	A	57	ARG	1	0.909	0.951	12.613	-1.295	-1.295	0.000	0.000	0.000	0.000
53	A	58	PRO	0	0.053	0.040	12.433	-0.044	-0.044	0.000	0.000	0.000	0.000
54	A	59	PHE	0	0.059	0.015	14.056	-0.097	-0.097	0.000	0.000	0.000	0.000
55	A	60	GLN	0	0.007	0.008	17.271	-0.126	-0.126	0.000	0.000	0.000	0.000
56	A	61	SER	0	0.004	-0.040	19.695	-0.066	-0.066	0.000	0.000	0.000	0.000
57	A	62	ILE	0	0.079	0.032	19.842	0.027	0.027	0.000	0.000	0.000	0.000
58	A	63	ILE	0	0.017	0.014	17.957	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	64	HIS	0	-0.002	0.025	15.564	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.053	0.037	14.939	0.046	0.046	0.000	0.000	0.000	0.000
61	A	66	LYS	1	0.863	0.942	15.395	-0.172	-0.172	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.922	0.965	9.475	-1.573	-1.573	0.000	0.000	0.000	0.000
63	A	68	THR	0	-0.033	-0.029	10.813	0.054	0.054	0.000	0.000	0.000	0.000
64	A	69	TYR	0	0.025	0.022	10.430	-0.075	-0.075	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.802	0.862	11.231	-0.247	-0.247	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.824	-0.897	5.062	1.537	1.659	-0.001	-0.004	-0.118	0.000
67	A	72	LEU	0	-0.017	-0.001	6.766	-0.348	-0.348	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.868	0.926	8.270	0.020	0.020	0.000	0.000	0.000	0.000
69	A	74	LEU	0	-0.032	-0.008	8.007	-0.093	-0.093	0.000	0.000	0.000	0.000
70	A	75	LEU	0	-0.008	-0.017	2.389	-2.065	-0.923	1.320	-0.568	-1.893	-0.004
71	A	76	LYS	1	0.785	0.871	5.873	0.145	0.145	0.000	0.000	0.000	0.000
72	A	77	HIS	0	-0.052	-0.017	8.956	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	78	MET	0	-0.076	-0.019	7.565	0.002	0.002	0.000	0.000	0.000	0.000
74	A	79	LYS	1	0.943	0.970	8.935	0.581	0.581	0.000	0.000	0.000	0.000
75	A	80	HIS	0	0.099	0.047	10.818	-0.041	-0.041	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.826	-0.897	11.041	-1.839	-1.839	0.000	0.000	0.000	0.000
77	A	82	ASN	0	-0.019	-0.013	10.554	-0.133	-0.133	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.032	-0.014	7.860	-0.114	-0.114	0.000	0.000	0.000	0.000
79	A	84	ILE	0	-0.044	-0.012	2.656	-2.020	-0.421	1.005	-0.497	-2.108	0.001
80	A	85	GLY	0	0.090	0.041	5.428	0.108	0.108	0.000	0.000	0.000	0.000
81	A	86	LEU	0	-0.078	-0.033	2.769	-1.194	-0.128	0.334	-0.418	-0.983	0.003
82	A	87	LEU	0	-0.003	0.001	5.024	-0.263	-0.142	-0.001	-0.003	-0.118	0.000
83	A	88	ASP	-1	-0.842	-0.910	5.546	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.018	-0.001	5.189	0.328	0.386	-0.001	-0.003	-0.054	0.000
85	A	90	PHE	0	-0.012	0.002	7.261	-0.081	-0.081	0.000	0.000	0.000	0.000
86	A	91	THR	0	0.018	-0.013	10.217	0.154	0.154	0.000	0.000	0.000	0.000
87	A	92	PRO	0	-0.011	-0.003	13.053	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	93	ALA	0	-0.037	0.003	15.912	-0.042	-0.042	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.942	0.958	18.032	-0.308	-0.308	0.000	0.000	0.000	0.000
90	A	95	SER	0	0.014	0.007	20.826	-0.030	-0.030	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.077	0.036	19.687	0.046	0.046	0.000	0.000	0.000	0.000
92	A	97	GLU	-1	-0.938	-0.993	20.871	0.294	0.294	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.921	-0.946	20.961	0.397	0.397	0.000	0.000	0.000	0.000
94	A	99	PHE	0	-0.105	-0.034	13.037	0.073	0.073	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.019	-0.033	16.773	-0.023	-0.023	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.923	-0.946	12.473	1.289	1.289	0.000	0.000	0.000	0.000
97	A	102	VAL	0	0.007	-0.012	7.670	-0.151	-0.151	0.000	0.000	0.000	0.000
98	A	103	TYR	0	0.016	0.010	6.795	0.475	0.475	0.000	0.000	0.000	0.000
99	A	104	LEU	0	0.016	0.004	2.404	-2.313	-0.627	1.918	-1.306	-2.298	0.012
100	A	105	VAL	0	0.014	0.015	2.406	-6.403	-4.085	2.303	-1.683	-2.938	-0.015
101	A	106	THR	0	0.016	0.007	2.305	-3.786	0.180	5.594	-2.305	-7.256	0.007
102	A	107	HIS	0	0.101	0.038	4.104	-0.802	0.033	0.004	-0.353	-0.487	-0.001
103	A	108	LEU	0	-0.053	-0.015	1.758	-18.610	-20.803	15.337	-5.862	-7.282	-0.042
104	A	109	MET	0	-0.003	-0.004	1.779	-5.186	-17.084	25.124	-7.048	-6.178	0.039
105	A	110	GLY	0	0.049	0.022	1.868	-24.647	-24.592	10.162	-4.524	-5.692	-0.067
106	A	111	ALA	0	-0.023	-0.011	2.525	-2.137	0.783	1.102	-1.570	-2.452	-0.012
107	A	112	ASP	-1	-0.812	-0.890	2.528	-8.439	-6.954	0.699	-0.320	-1.864	-0.011
108	A	113	LEU	0	0.059	0.018	3.981	1.631	1.798	0.009	-0.027	-0.149	0.000
109	A	114	ASN	0	-0.006	-0.002	7.135	0.716	0.716	0.000	0.000	0.000	0.000
110	A	115	ASN	0	-0.036	-0.018	4.774	1.328	1.401	-0.001	-0.001	-0.072	0.000
111	A	116	ILE	0	-0.031	-0.008	7.323	0.558	0.558	0.000	0.000	0.000	0.000
112	A	117	VAL	0	0.028	0.009	10.047	0.395	0.395	0.000	0.000	0.000	0.000
113	A	118	LYS	1	0.899	0.965	11.578	1.239	1.239	0.000	0.000	0.000	0.000
114	A	119	CYS	0	-0.066	-0.036	14.055	0.116	0.116	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.052	-0.018	16.361	-0.024	-0.024	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.930	0.969	17.885	0.415	0.415	0.000	0.000	0.000	0.000
117	A	122	LEU	0	0.031	0.026	14.075	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.033	-0.023	18.750	0.100	0.100	0.000	0.000	0.000	0.000
119	A	124	ASP	-1	-0.766	-0.902	20.054	-0.803	-0.803	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.836	-0.908	21.049	-1.059	-1.059	0.000	0.000	0.000	0.000
121	A	126	HIS	0	0.066	0.035	15.945	0.018	0.018	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.044	-0.022	16.388	-0.155	-0.155	0.000	0.000	0.000	0.000
123	A	128	GLN	0	-0.007	0.010	17.674	-0.084	-0.084	0.000	0.000	0.000	0.000
124	A	129	PHE	0	0.068	0.041	14.374	-0.021	-0.021	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.003	-0.007	10.896	-0.124	-0.124	0.000	0.000	0.000	0.000
126	A	131	ILE	0	-0.021	-0.027	14.009	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	132	TYR	0	-0.015	-0.011	16.336	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	133	GLN	0	0.015	0.007	12.655	-0.127	-0.127	0.000	0.000	0.000	0.000
129	A	134	ILE	0	-0.031	-0.009	11.987	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	135	LEU	0	-0.005	-0.008	14.205	0.097	0.097	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.818	0.917	16.046	1.446	1.446	0.000	0.000	0.000	0.000
132	A	137	GLY	0	0.014	0.003	13.812	0.053	0.053	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.042	-0.038	14.201	0.093	0.093	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.868	0.937	15.903	0.871	0.871	0.000	0.000	0.000	0.000
135	A	140	TYR	0	0.037	0.030	11.976	0.074	0.074	0.000	0.000	0.000	0.000
136	A	141	ILE	0	0.025	0.013	10.767	0.096	0.096	0.000	0.000	0.000	0.000
137	A	142	HIS	0	-0.103	-0.078	14.373	0.115	0.115	0.000	0.000	0.000	0.000
138	A	143	SER	0	-0.068	-0.027	17.564	0.087	0.087	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.022	0.016	15.268	0.051	0.051	0.000	0.000	0.000	0.000
140	A	145	ASP	-1	-0.934	-0.969	17.320	-0.355	-0.355	0.000	0.000	0.000	0.000
141	A	146	ILE	0	-0.052	-0.010	12.074	0.066	0.066	0.000	0.000	0.000	0.000
142	A	147	ILE	0	-0.038	-0.030	15.443	-0.035	-0.035	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.030	-0.026	8.916	0.205	0.205	0.000	0.000	0.000	0.000
144	A	149	ARG	1	0.907	0.936	12.769	0.363	0.363	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.858	-0.946	12.334	0.096	0.096	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.049	0.052	11.109	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	152	LYS	1	0.897	0.941	9.981	0.216	0.216	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.066	0.036	9.344	-0.315	-0.315	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.004	-0.009	6.063	-0.628	-0.628	0.000	0.000	0.000	0.000
150	A	155	ASN	0	-0.046	-0.022	4.924	-0.941	-0.871	-0.001	-0.006	-0.063	0.000
151	A	156	LEU	0	0.024	0.024	6.179	0.164	0.164	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.010	0.004	2.735	-1.783	-1.041	0.404	-0.224	-0.923	0.001
153	A	158	VAL	0	-0.011	-0.012	3.808	1.926	2.138	0.003	0.017	-0.233	0.000
154	A	159	ASN	0	-0.050	-0.025	5.425	-2.162	-2.162	0.000	0.000	0.000	0.000
155	A	160	GLU	-1	-0.925	-0.982	7.781	-3.817	-3.817	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.896	-0.928	10.601	-1.790	-1.790	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.096	-0.065	10.662	0.316	0.316	0.000	0.000	0.000	0.000
158	A	163	GLU	-1	-0.861	-0.905	10.756	-2.374	-2.374	0.000	0.000	0.000	0.000
159	A	164	LEU	0	-0.034	-0.024	8.099	-0.814	-0.814	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.870	0.925	5.495	3.913	3.913	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.019	-0.009	6.786	-0.579	-0.579	0.000	0.000	0.000	0.000
162	A	167	LEU	0	0.008	-0.002	2.323	-3.748	-0.834	2.134	-0.965	-4.083	0.005
163	A	168	ASP	-1	-0.934	-0.967	4.358	2.028	2.132	-0.001	-0.005	-0.098	0.000
164	A	169	PHE	0	0.000	0.012	5.892	0.374	0.374	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.033	0.010	8.782	0.039	0.039	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.055	-0.038	7.658	0.189	0.189	0.000	0.000	0.000	0.000
167	A	172	ALA	0	-0.045	-0.009	10.780	0.157	0.157	0.000	0.000	0.000	0.000
168	A	173	ARG	1	0.759	0.861	12.531	0.168	0.168	0.000	0.000	0.000	0.000
169	A	174	HIS	0	-0.032	-0.023	11.937	0.155	0.155	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.018	-0.003	15.718	-0.139	-0.139	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.889	-0.953	19.332	0.316	0.316	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.935	-0.954	21.919	0.584	0.584	0.000	0.000	0.000	0.000
173	A	178	GLU	-1	-0.780	-0.878	16.388	0.996	0.996	0.000	0.000	0.000	0.000
174	A	179	MET	0	-0.071	0.008	18.270	-0.093	-0.093	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.030	-0.019	20.312	-0.103	-0.103	0.000	0.000	0.000	0.000
176	A	181	GLY	0	0.023	0.014	22.001	0.034	0.034	0.000	0.000	0.000	0.000
177	A	182	TYR	0	-0.011	-0.002	20.970	-0.054	-0.054	0.000	0.000	0.000	0.000
178	A	183	VAL	0	0.010	0.017	17.365	0.034	0.034	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.060	0.013	13.641	-0.054	-0.054	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.080	-0.084	13.649	-0.157	-0.157	0.000	0.000	0.000	0.000
181	A	186	ARG	1	0.870	0.913	15.351	-0.122	-0.122	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.033	0.007	16.557	-0.063	-0.063	0.000	0.000	0.000	0.000
183	A	188	TYR	0	-0.046	-0.059	14.131	-0.025	-0.025	0.000	0.000	0.000	0.000
184	A	189	ARG	1	0.867	0.957	16.954	0.016	0.016	0.000	0.000	0.000	0.000
185	A	190	ALA	0	0.060	0.030	19.714	0.010	0.010	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.012	0.006	22.882	0.046	0.046	0.000	0.000	0.000	0.000
187	A	192	GLU	-1	-0.757	-0.874	24.780	-0.237	-0.237	0.000	0.000	0.000	0.000
188	A	193	ILE	0	-0.007	0.006	19.298	0.031	0.031	0.000	0.000	0.000	0.000
189	A	194	MET	0	-0.074	-0.016	23.261	0.044	0.044	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.010	-0.016	24.328	0.043	0.043	0.000	0.000	0.000	0.000
191	A	196	ASN	0	-0.043	-0.013	24.846	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.001	-0.002	27.164	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	198	MET	0	-0.017	-0.028	27.780	0.000	0.000	0.000	0.000	0.000	0.000
194	A	199	HIS	0	0.016	0.019	23.863	0.018	0.018	0.000	0.000	0.000	0.000
195	A	200	TYR	0	0.023	0.023	19.259	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	201	ASN	0	0.088	0.075	22.703	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	202	GLN	0	0.073	0.011	19.573	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	203	THR	0	-0.001	-0.038	20.014	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	204	VAL	0	-0.044	-0.019	18.561	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.699	-0.837	16.056	-0.705	-0.705	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.025	-0.006	18.298	-0.089	-0.089	0.000	0.000	0.000	0.000
202	A	207	TRP	0	-0.011	0.001	20.633	-0.014	-0.014	0.000	0.000	0.000	0.000
203	A	208	SER	0	-0.013	-0.022	15.912	0.006	0.006	0.000	0.000	0.000	0.000
204	A	209	VAL	0	0.023	0.016	16.142	-0.072	-0.072	0.000	0.000	0.000	0.000
205	A	210	GLY	0	0.040	0.022	17.539	-0.042	-0.042	0.000	0.000	0.000	0.000
206	A	211	CYS	0	-0.076	-0.037	17.914	0.038	0.038	0.000	0.000	0.000	0.000
207	A	212	ILE	0	0.000	0.007	12.605	0.011	0.011	0.000	0.000	0.000	0.000
208	A	213	MET	0	0.021	0.026	15.928	-0.035	-0.035	0.000	0.000	0.000	0.000
209	A	214	ALA	0	-0.004	-0.009	18.327	0.020	0.020	0.000	0.000	0.000	0.000
210	A	215	GLU	-1	-0.838	-0.882	15.020	-0.721	-0.721	0.000	0.000	0.000	0.000
211	A	216	LEU	0	-0.010	-0.004	13.269	0.005	0.005	0.000	0.000	0.000	0.000
212	A	217	LEU	0	0.024	0.020	17.242	0.044	0.044	0.000	0.000	0.000	0.000
213	A	218	THR	0	-0.082	-0.051	20.714	0.074	0.074	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.006	0.011	18.338	0.065	0.065	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.856	0.920	19.069	0.379	0.379	0.000	0.000	0.000	0.000
216	A	221	THR	0	0.046	0.033	17.464	-0.024	-0.024	0.000	0.000	0.000	0.000
217	A	222	LEU	0	0.013	0.017	19.275	0.047	0.047	0.000	0.000	0.000	0.000
218	A	223	PHE	0	0.016	-0.015	21.001	0.045	0.045	0.000	0.000	0.000	0.000
219	A	224	PRO	0	0.017	0.014	20.861	0.019	0.019	0.000	0.000	0.000	0.000
220	A	225	GLY	0	-0.002	-0.003	21.907	0.038	0.038	0.000	0.000	0.000	0.000
221	A	226	THR	0	-0.040	-0.052	23.059	0.031	0.031	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.841	-0.917	25.215	0.126	0.126	0.000	0.000	0.000	0.000
223	A	228	HIS	0	0.059	0.020	24.204	-0.044	-0.044	0.000	0.000	0.000	0.000
224	A	229	ILE	0	-0.024	-0.006	26.589	-0.037	-0.037	0.000	0.000	0.000	0.000
225	A	230	ASP	-1	-0.852	-0.923	27.397	-0.040	-0.040	0.000	0.000	0.000	0.000
226	A	231	GLN	0	0.045	-0.004	21.089	0.013	0.013	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.019	-0.001	26.146	-0.035	-0.035	0.000	0.000	0.000	0.000
228	A	233	LYS	1	0.946	0.972	28.627	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.017	0.004	25.389	-0.020	-0.020	0.000	0.000	0.000	0.000
230	A	235	ILE	0	-0.001	0.003	24.161	-0.024	-0.024	0.000	0.000	0.000	0.000
231	A	236	LEU	0	-0.022	-0.024	27.817	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	237	ARG	1	0.954	0.993	31.349	0.145	0.145	0.000	0.000	0.000	0.000
233	A	238	LEU	0	-0.004	0.006	26.772	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.012	-0.021	28.227	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.007	0.021	31.336	0.000	0.000	0.000	0.000	0.000	0.000
236	A	241	THR	0	0.001	-0.003	33.618	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	PRO	0	0.006	0.002	34.245	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.051	0.033	36.185	0.010	0.010	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.008	-0.020	38.990	0.002	0.002	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.925	-0.966	37.770	-0.174	-0.174	0.000	0.000	0.000	0.000
241	A	246	LEU	0	0.052	0.025	31.931	0.005	0.005	0.000	0.000	0.000	0.000
242	A	247	LEU	0	0.030	0.007	35.455	0.007	0.007	0.000	0.000	0.000	0.000
243	A	248	LYS	1	0.915	0.953	37.433	0.121	0.121	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.780	0.874	33.210	0.203	0.203	0.000	0.000	0.000	0.000
245	A	250	ILE	0	-0.042	0.011	32.605	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	SER	0	-0.022	-0.009	32.078	0.012	0.012	0.000	0.000	0.000	0.000
247	A	252	SER	0	0.028	0.018	32.122	0.015	0.015	0.000	0.000	0.000	0.000
248	A	253	GLU	-1	-0.912	-0.970	34.188	0.001	0.001	0.000	0.000	0.000	0.000
249	A	254	SER	0	0.011	0.004	35.271	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	255	ALA	0	0.025	0.015	32.711	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	256	ARG	1	0.896	0.949	34.725	0.035	0.035	0.000	0.000	0.000	0.000
252	A	257	ASN	0	-0.018	-0.013	37.150	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	TYR	0	0.057	0.033	33.314	0.001	0.001	0.000	0.000	0.000	0.000
254	A	259	ILE	0	0.024	0.024	32.999	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	260	GLN	0	-0.045	-0.034	36.935	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	261	SER	0	-0.095	-0.043	39.047	0.002	0.002	0.000	0.000	0.000	0.000
257	A	262	LEU	0	-0.041	-0.013	34.846	0.003	0.003	0.000	0.000	0.000	0.000
258	A	263	THR	0	-0.009	-0.012	39.261	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	264	GLN	0	-0.010	-0.006	39.147	-0.014	-0.014	0.000	0.000	0.000	0.000
260	A	265	MET	0	-0.013	-0.008	34.546	0.004	0.004	0.000	0.000	0.000	0.000
261	A	266	PRO	0	-0.009	0.008	37.707	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.877	0.940	32.277	0.282	0.282	0.000	0.000	0.000	0.000
263	A	268	MET	0	-0.035	-0.006	32.630	0.007	0.007	0.000	0.000	0.000	0.000
264	A	269	ASN	0	0.006	-0.004	33.939	-0.031	-0.031	0.000	0.000	0.000	0.000
265	A	270	PHE	0	0.098	0.028	27.181	0.009	0.009	0.000	0.000	0.000	0.000
266	A	271	ALA	0	0.047	0.032	30.435	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	272	ASN	0	-0.053	-0.033	32.707	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	273	VAL	0	-0.063	-0.015	27.731	0.014	0.014	0.000	0.000	0.000	0.000
269	A	274	PHE	0	-0.027	-0.017	23.937	-0.009	-0.009	0.000	0.000	0.000	0.000
270	A	275	ILE	0	0.028	0.013	28.350	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	276	GLY	0	-0.050	-0.027	29.279	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	277	ALA	0	-0.016	0.007	26.330	-0.023	-0.023	0.000	0.000	0.000	0.000
273	A	278	ASN	0	0.048	0.022	26.540	0.072	0.072	0.000	0.000	0.000	0.000
274	A	279	PRO	0	0.036	0.002	28.302	-0.010	-0.010	0.000	0.000	0.000	0.000
275	A	280	LEU	0	0.008	0.005	28.228	0.013	0.013	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.048	0.026	24.318	-0.015	-0.015	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.043	-0.025	25.905	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	283	ASP	-1	-0.812	-0.892	28.308	-0.416	-0.416	0.000	0.000	0.000	0.000
279	A	284	LEU	0	0.017	0.008	22.725	0.015	0.015	0.000	0.000	0.000	0.000
280	A	285	LEU	0	0.017	-0.017	22.021	0.006	0.006	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.926	-0.965	25.533	-0.313	-0.313	0.000	0.000	0.000	0.000
282	A	287	LYS	1	0.876	0.945	27.932	0.425	0.425	0.000	0.000	0.000	0.000
283	A	288	MET	0	-0.013	0.011	21.585	-0.013	-0.013	0.000	0.000	0.000	0.000
284	A	289	LEU	0	-0.044	-0.013	22.403	0.019	0.019	0.000	0.000	0.000	0.000
285	A	290	VAL	0	0.011	0.015	26.037	0.043	0.043	0.000	0.000	0.000	0.000
286	A	291	LEU	0	-0.008	-0.002	28.197	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	292	ASP	-1	-0.863	-0.933	29.646	-0.207	-0.207	0.000	0.000	0.000	0.000
288	A	293	SER	0	0.034	0.012	26.186	-0.014	-0.014	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.809	-0.887	27.756	-0.251	-0.251	0.000	0.000	0.000	0.000
290	A	295	LYS	1	0.799	0.888	30.162	0.208	0.208	0.000	0.000	0.000	0.000
291	A	296	ARG	1	0.679	0.832	24.228	0.341	0.341	0.000	0.000	0.000	0.000
292	A	297	ILE	0	-0.011	0.017	24.876	0.009	0.009	0.000	0.000	0.000	0.000
293	A	298	THR	0	0.063	0.011	24.153	-0.034	-0.034	0.000	0.000	0.000	0.000
294	A	299	ALA	0	0.062	0.019	20.105	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	300	ALA	0	0.029	0.009	22.082	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.021	-0.012	24.282	0.003	0.003	0.000	0.000	0.000	0.000
297	A	302	ALA	0	-0.014	-0.014	23.041	0.012	0.012	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.018	-0.004	20.125	-0.005	-0.005	0.000	0.000	0.000	0.000
299	A	304	ALA	0	0.029	0.034	23.950	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	305	HIS	0	-0.107	-0.059	26.085	0.019	0.019	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.028	-0.004	26.965	-0.032	-0.032	0.000	0.000	0.000	0.000
302	A	307	TYR	0	-0.095	-0.069	21.259	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	308	PHE	0	0.008	-0.001	20.040	-0.048	-0.048	0.000	0.000	0.000	0.000
304	A	309	ALA	0	-0.014	0.002	24.330	-0.020	-0.020	0.000	0.000	0.000	0.000
305	A	310	GLN	0	-0.099	-0.060	23.695	0.034	0.034	0.000	0.000	0.000	0.000
306	A	311	TYR	0	-0.049	-0.039	20.151	-0.062	-0.062	0.000	0.000	0.000	0.000
307	A	312	HIS	0	-0.090	-0.050	23.064	0.030	0.030	0.000	0.000	0.000	0.000
308	A	313	ASP	-1	-0.818	-0.914	24.348	-0.684	-0.684	0.000	0.000	0.000	0.000
309	A	314	PRO	0	-0.089	-0.039	24.898	-0.032	-0.032	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.982	-0.980	26.044	-0.547	-0.547	0.000	0.000	0.000	0.000
311	A	316	ASP	-1	-0.895	-0.937	21.082	-1.034	-1.034	0.000	0.000	0.000	0.000
312	A	317	GLU	-1	-0.800	-0.887	20.661	-0.963	-0.963	0.000	0.000	0.000	0.000
313	A	318	PRO	0	0.007	0.018	17.668	0.073	0.073	0.000	0.000	0.000	0.000
314	A	319	VAL	0	-0.032	-0.027	18.756	-0.050	-0.050	0.000	0.000	0.000	0.000
315	A	320	ALA	0	-0.010	-0.014	15.521	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	321	ASP	-1	-0.899	-0.939	16.942	-0.519	-0.519	0.000	0.000	0.000	0.000
317	A	322	PRO	0	-0.007	-0.025	17.508	-0.019	-0.019	0.000	0.000	0.000	0.000
318	A	323	TYR	0	-0.012	0.006	12.732	0.004	0.004	0.000	0.000	0.000	0.000
319	A	324	ASP	-1	-0.854	-0.891	17.081	-0.132	-0.132	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.030	-0.008	16.531	0.041	0.041	0.000	0.000	0.000	0.000
321	A	326	SER	0	-0.035	-0.042	18.210	0.046	0.046	0.000	0.000	0.000	0.000
322	A	327	PHE	0	-0.048	-0.027	14.126	0.041	0.041	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.703	-0.828	15.633	0.072	0.072	0.000	0.000	0.000	0.000
324	A	329	SER	0	-0.029	0.005	19.590	0.026	0.026	0.000	0.000	0.000	0.000
325	A	330	ARG	1	0.913	0.973	20.895	-0.009	-0.009	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.921	-0.956	22.743	0.166	0.166	0.000	0.000	0.000	0.000
327	A	332	LEU	0	-0.026	-0.022	21.280	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.006	0.001	23.962	0.033	0.033	0.000	0.000	0.000	0.000
329	A	334	ILE	0	-0.001	-0.012	20.631	-0.004	-0.004	0.000	0.000	0.000	0.000
330	A	335	ASP	-1	-0.869	-0.945	20.841	0.379	0.379	0.000	0.000	0.000	0.000
331	A	336	GLU	-1	-0.885	-0.937	21.927	0.165	0.165	0.000	0.000	0.000	0.000
332	A	337	TRP	0	-0.018	-0.013	17.747	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	338	LYS	1	0.879	0.965	17.174	-0.450	-0.450	0.000	0.000	0.000	0.000
334	A	339	SER	0	0.029	0.003	17.362	0.008	0.008	0.000	0.000	0.000	0.000
335	A	340	LEU	0	-0.006	0.010	17.621	-0.022	-0.022	0.000	0.000	0.000	0.000
336	A	341	THR	0	-0.036	-0.034	12.063	-0.015	-0.015	0.000	0.000	0.000	0.000
337	A	342	TYR	0	0.014	-0.003	13.636	0.000	0.000	0.000	0.000	0.000	0.000
338	A	343	ASP	-1	-0.856	-0.924	15.441	0.095	0.095	0.000	0.000	0.000	0.000
339	A	344	GLU	-1	-0.899	-0.930	12.133	-0.156	-0.156	0.000	0.000	0.000	0.000
340	A	345	VAL	0	-0.035	-0.009	10.379	-0.034	-0.034	0.000	0.000	0.000	0.000
341	A	346	ILE	0	-0.031	-0.011	12.093	-0.045	-0.045	0.000	0.000	0.000	0.000
342	A	347	SER	0	-0.056	-0.043	15.024	-0.049	-0.049	0.000	0.000	0.000	0.000
343	A	348	PHE	0	-0.054	-0.013	8.477	-0.029	-0.029	0.000	0.000	0.000	0.000
344	A	349	VAL	0	-0.024	-0.014	12.502	0.028	0.028	0.000	0.000	0.000	0.000
345	A	350	PRO	0	-0.075	-0.034	11.040	-0.043	-0.043	0.000	0.000	0.000	0.000
346	A	351	PRO	-1	-0.917	-0.947	10.087	-0.767	-0.767	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #347(A:361:XI2)